Skip to main content

Advertisement

SpringerLink
Log in

Ab Initio Investigation on the Doped H3S by V, VI, and VII Group Elements Under High Pressure

  • Original Paper
  • Published:
Journal of Superconductivity and Novel Magnetism Aims and scope Submit manuscript

Abstract

The influence of doping on the high-Tc superconductor Im-3 m-H3S has attracted great attention since the addition of the external elements is expected to further increase the Tc value or lower the stable pressure of H3S. Here, we systematically investigated the electronic structures and superconductive properties of H6SX (X = N, P, As, O, Se, F, Cl, and Br) through first-principle calculations at 200 GPa. Only H6SP, H6SSe, and H6SBr are dynamically stable and the Tc of H6SSe can reach 182 K. The bonding analysis shows that stronger covalent interactions are beneficial for higher Tc values for these ternary metallic covalent superconductors. The improvement of Tc in doped H3S systems could be obtained through introducing stronger covalent interactions and light atomic massive. In addition, we found that the replacement of Br atoms can reduce the stable pressure of H3S to 150 GPa with Tc about 159–174 K.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Subscribe and save

Springer+ Basic
$34.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or eBook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. Duan, D., Liu, Y., Tian, F., Li, D., Huang, X., Zhao, Z., Yu, H., Liu, B., Tian, W., Cui, T.: Sci. Rep. 4, 6968 (2014)

    Article  ADS  Google Scholar 

  2. Duan, D., Huang, X., Tian, F., Li, D., Yu, H., Liu, Y., Ma, Y., Liu, B., Cui, T.: Phys. Rev. B 91, 180502 (2015)

    Article  ADS  Google Scholar 

  3. Drozdov, A.P., Eremets, M.I., Troyan, I.A., Ksenofontov, V., Shylin, S.I.: Nature 525, 73 (2015)

    Article  ADS  Google Scholar 

  4. Einaga, M., Sakata, M., Ishikawa, T., Shimizu, K., Eremets, M.I., Drozdov, A.P., Troyan, I.A., Hirao, N., Ohishi, Y.: Nat. Phys. 12, 835 (2016)

    Article  Google Scholar 

  5. Huang, X., Wang, X., Duan, D., Sundqvist, B., Li, X., Huang, Y., Yu, H., Li, F., Zhou, Q., Liu, B., Cui, T.: Natl. Sci. Rev. 6, 713 (2019)

    Article  Google Scholar 

  6. Liu, H. Y., Naumov, II., Hoffmann, R., Ashcroft, N. W., Hemley, R. J.: Proc. Natl. Acad. Sci. U. S. A. 114, 6990 (2017)

  7. Peng, F., Sun, Y., Pickard, C.J., Needs, R.J., Wu, Q., Ma, Y.: Phys. Rev. Lett. 119, 107001 (2017)

    Article  ADS  Google Scholar 

  8. Xie, H., Yao, Y., Feng, X., Duan, D., Song, H., Zhang, Z., Jiang, S., Redfern, S.A.T., Kresin, V.Z., Pickard, C.J., Cui, T.: Phys. Rev. Lett. 125, 217001 (2020)

    Article  ADS  Google Scholar 

  9. Sun, Y., Lv, J., Xie, Y., Liu, H., Ma, Y.: Phys. Rev. Lett. 123, 097001 (2019)

    Article  ADS  Google Scholar 

  10. Wang, L., Duan, D., Yu, H., Xie, H., Huang, X., Ma, Y., Tian, F., Li, D., Liu, B., Cui, T.: Inorg. Chem. 57, 181 (2018)

    Article  Google Scholar 

  11. Liang, T., Zhang, Z., Feng, X., Jia, H., Pickard, C.J., Redfern, S.A.T., Duan, D.: Phys. Rev. Materials 4, 113607 (2020)

    Article  ADS  Google Scholar 

  12. Duan, D., Yu, H., Xie, H., Cui, T.: J. Supercond. Novel Magn. 32, 53 (2019)

    Article  Google Scholar 

  13. Drozdov, A.P., Kong, P.P., Minkov, V.S., Besedin, S.P., Kuzovnikov, M.A., Mozaffari, S., Balicas, L., Balakirev, F.F., Graf, D.E., Prakapenka, V.B., Greenberg, E., Knyazev, D.A., Tkacz, M., Eremets, M.I.: Nature 569, 528 (2019)

    Article  ADS  Google Scholar 

  14. Somayazulu, M., Ahart, M., Mishra, A.K., Geballe, Z.M., Baldini, M., Meng, Y., Struzhkin, V.V., Hemley, R.J.: Phys. Rev. Lett. 122, 027001 (2019)

    Article  ADS  Google Scholar 

  15. Kong, P., Minkov, V., Kuzovnikov, M., Besedin, S., Drozdov, A., Mozaffari, S., Balicas, L., Balakirev, F., Prakapenka, V., Greenberg, E.: https://arxiv.org/abs/1909.10482 (2019)

  16. Papaconstantopoulos, D.A., Klein, B.M., Mehl, M.J., Pickett, W.E.: Phys. Rev. B 91, 184511 (2015)

    Article  ADS  Google Scholar 

  17. Bernstein, N., Hellberg, C.S., Johannes, M.D., Mazin, I.I., Mehl, M.J.: Phys. Rev. B 91, 060511 (2015)

    Article  ADS  Google Scholar 

  18. Sano, W., Koretsune, T., Tadano, T., Akashi, R., Arita, R.: Phys. Rev. B 93, 094525 (2016)

    Article  ADS  Google Scholar 

  19. Quan, Y., Pickett, W.E.: Phys. Rev. B 93, 104526 (2016)

    Article  ADS  Google Scholar 

  20. Snider, E., Dasenbrock-Gammon, N., McBride, R., Debessai, M., Vindana, H., Vencatasamy, K., Lawler, K.V., Salamat, A., Dias, R.P.: Nature 586, 373 (2020)

    Article  ADS  Google Scholar 

  21. Li, D., Liu, Y., Tian, F.-B., Wei, S.-L., Liu, Z., Duan, D.-F., Liu, B.-B., Cui, T.: Front. Phys. 13, 137107 (2018)

    Article  ADS  Google Scholar 

  22. Sun, Y., Tian, Y., Jiang, B., Li, X., Li, H., Iitaka, T., Zhong, X., Xie, Y.: Phys. Rev. B 101, 174102 (2020)

    Article  ADS  Google Scholar 

  23. Heil, C., Boeri, L.: Phys. Rev. B 92, 060508 (2015)

    Article  ADS  Google Scholar 

  24. Ge, Y., Zhang, F., Yao, Y.: Phys. Rev. B 93, 224513 (2016)

    Article  ADS  Google Scholar 

  25. Fan, F., Papaconstantopoulos, D.A., Mehl, M.J., Klein, B.M.: J. Phys. Chem. Solids 99, 105 (2016)

    Article  ADS  Google Scholar 

  26. Ge, Y., Zhang, F., Dias, R.P., Hemley, R.J., Yao, Y.: Mater. Today Phys. 15, 100330 (2020)

    Article  Google Scholar 

  27. Durajski, A.P., Szczȩśniak, R.: Physica C 554, 38 (2018)

    Article  ADS  Google Scholar 

  28. Nakanishi, A., Ishikawa, T., Shimizu, K.: J. Phys. Soc. Jpn. 87 (2018)

  29. Chang, P.H., Silayi, S., Papaconstantopoulos, D.A., Mehl, M.J.: J. Phys. Chem. Solids 139, 109315 (2020)

    Article  Google Scholar 

  30. Flores-Livas, J. A., Sanna, A., E. K. U.: Gross, Eur. Phys. J. B 89 (2016)

  31. Durajski, A.P., Szczesniak, R.: J. Chem. Phys. 149, 074101 (2018)

    Article  ADS  Google Scholar 

  32. Papaconstantopoulos, D. A.: Nov. Supercond. Mater. 3 (2017)

  33. Papaconstantopoulos, D. A., Mehl, M. J., Liu, H.: Quantum Stud.: Math. Found. 5, 23 (2017)

  34. Cui, W., Bi, T., Shi, J., Li, Y., Liu, H., Zurek, E., Hemley, R.J.: Phys. Rev. B 101, 134504 (2020)

    Article  ADS  Google Scholar 

  35. Kresse, G., Furthmüller, J.: Comput. Mater. Sci. 6, 15 (1996)

    Article  Google Scholar 

  36. Kresse, G., Joubert, D.: Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  37. Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  38. Togo, A., Oba, F., Tanaka, I.: Phys. Rev. B 78, 134106 (2008)

  39. Parlinski, K., Li, Z.Q., Kawazoe, Y.: Phys. Rev. Lett. 78, 4063 (1997)

    Article  ADS  Google Scholar 

  40. Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A.P., Smogunov, A., Umari, P., Wentzcovitch, R.M.: J. Phys. Condens. Matter 21, 395502 (2009)

    Article  Google Scholar 

  41. Dronskowski, R., Bloechl, P.E.: J. Phys. Chem. 97, 8617 (1993)

    Article  Google Scholar 

  42. Maintz, S., Deringer, V.L., Tchougréeff, A.L., Dronskowski, R.: J. Comput. Chem. 37, 1030 (2016)

    Article  Google Scholar 

  43. Zhang, S., Wang, Y., Zhang, J., Liu, H., Zhong, X., Song, H.-F., Yang, G., Zhang, L., Ma, Y.: Sci. Rep. 5, 15433 (2015)

    Article  ADS  Google Scholar 

  44. Durajski, A.P.: Sci. Rep. 6, 38570 (2016)

    Article  ADS  Google Scholar 

  45. Cui, H., Li, M., Zheng, F., Zhang, P.: Phys. Lett. A 381, 2526 (2017)

    Article  ADS  Google Scholar 

  46. Flores-Livas, J. A., Sanna, A., Goedecker, S.: Nov. Supercond. Mater. 3, 6 (2017)

  47. Allen, P.B., Dynes, R.C.: Phys. Rev. B 12, 905 (1975)

    Article  ADS  Google Scholar 

  48. Li, Y., Hao, J., Liu, H., Tse, J.S., Wang, Y., Ma, Y.: Sci. Rep. 5, 9948 (2015)

    Article  ADS  Google Scholar 

  49. Wang, H., John, S.T., Tanaka, K., Iitaka, T., Ma, Y.: Proc. Natl. Acad. Sci. U. S. A. 109, 6463 (2012)

    Article  ADS  Google Scholar 

  50. Liang, X., Bergara, A., Wang, L., Wen, B., Zhao, Z., Zhou, X.-F., He, J., Gao, G., Tian, Y.: Phys. Rev. B 99, 100505 (2019)

    Article  ADS  Google Scholar 

  51. Xie, H., Duan, D., Shao, Z., Song, H., Wang, Y., Xiao, X., Li, D., Tian, F., Liu, B., Cui, T.: J. Phys. Condens. Matter 31, 245404 (2019)

    Article  ADS  Google Scholar 

  52. Bader, R.F.W.: Acc. Chem. Res. 18, 9 (1985)

    Article  Google Scholar 

Download references

Funding

This work was supported by the National Natural Science Foundation of China (No. 11674122 and No. 12122405), Fundamental Research Funds for the Provincial Universities of Zhejiang (GK219909299001-012), Jilin Provincial Science and Technology Development Project of China (20170520116JH), and parts of calculations were performed in the High Performance Computing Center (HPCC) of Jilin University and TianHe-1(A) at the National Supercomputer Center in Tianjin.

Author information

Authors and Affiliations

  1. College of Electronics and Information, Hangzhou Dianzi University, Hangzhou, 310018, China

    Ziji Shao

  2. State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People’s Republic of China

    Hao Song, Hongyu Yu & Defang Duan

Authors
  1. Ziji Shao
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hao Song
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Hongyu Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Defang Duan
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Defang Duan.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Supplementary Information

Below is the link to the electronic supplementary material.

Supplementary file1 (DOCX 388 KB)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Shao, Z., Song, H., Yu, H. et al. Ab Initio Investigation on the Doped H3S by V, VI, and VII Group Elements Under High Pressure. J Supercond Nov Magn 35, 979–986 (2022). https://doi.org/10.1007/s10948-021-06061-z

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-021-06061-z

Keywords

Search

Navigation